Mrv2104 06072104242D          

 23 23  0  0  0  0            999 V2000
    8.1698   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762   -7.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -7.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -7.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000561

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3

> <INCHI_KEY>
KVVSCMOUFCNCGX-UHFFFAOYSA-N

> <FORMULA>
C21H36O2

> <MOLECULAR_WEIGHT>
320.517

> <EXACT_MASS>
320.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004664541929168188

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26219880643572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-pentadecylbenzene-1,3-diol

> <ALOGPS_LOGP>
8.18

> <JCHEM_LOGP>
8.103497872

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807010252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6650579160485925

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
99.475

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cardol

> <JCHEM_VEBER_RULE>
0

$$$$